
 CHEMBL101342

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.6451    0.4286    2.9283 C   0  0  0  0  0
    4.4910    0.7214    1.7225 C   0  0  0  0  0
    4.0414    1.4329    0.5969 C   0  0  0  0  0
    4.9482    1.5642   -0.4756 C   0  0  0  0  0
    6.2280    1.0270   -0.3968 C   0  0  0  0  0
    6.5706    0.3414    0.7479 C   0  0  0  0  0
    5.7325    0.1711    1.7903 N   0  0  0  0  0
    2.6460    2.0583    0.4831 C   0  0  0  0  0
    2.7874    3.5147    0.1584 C   0  0  0  0  0
    2.8752    4.6480   -0.0895 N   0  0  0  0  0
    1.7769    1.3064   -0.4772 N   0  0  0  0  0
    0.4925    1.9777   -0.7628 C   0  0  0  0  0
   -0.3818    1.1867   -1.7615 C   0  0  0  0  0
   -0.5070   -0.2349   -1.4425 N   0  0  0  0  0
    0.1327   -0.6664   -0.2102 C   0  0  0  0  0
    1.5530   -0.0915   -0.0386 C   0  0  0  0  0
   -1.3964   -0.9984   -2.1909 C   0  0  0  0  0
   -2.1097   -0.4865   -3.0515 O   0  0  0  0  0
   -1.4413   -2.4866   -1.8780 C   0  0  0  0  0
   -2.3045   -3.2859   -2.8639 C   0  0  0  0  0
   -1.7617   -3.2925   -4.2851 C   0  0  0  0  0
   -0.4694   -3.7461   -4.5932 C   0  0  0  0  0
   -0.0000   -3.7114   -5.9086 C   0  0  0  0  0
   -0.8151   -3.2296   -6.9312 C   0  0  0  0  0
   -2.1030   -2.7874   -6.6427 C   0  0  0  0  0
   -2.5739   -2.8224   -5.3302 C   0  0  0  0  0
   -2.4462   -4.6623   -2.4034 N   0  0  0  0  0
   -3.5635   -5.1245   -1.7433 C   0  0  0  0  0
   -4.5221   -4.4317   -1.4294 O   0  0  0  0  0
   -3.5599   -6.5904   -1.4426 C   0  0  0  0  0
   -4.7439   -7.2246   -1.0612 C   0  0  0  0  0
   -4.7088   -8.5922   -0.8266 C   0  0  0  0  0
   -3.5018   -9.2745   -0.9579 C   0  0  0  0  0
   -2.3702   -8.5604   -1.3304 C   0  0  0  0  0
   -2.3636   -7.2331   -1.5891 N   0  0  0  0  0
   -5.9476   -6.5937   -0.9139 O   0  0  0  0  0
    3.0356   -0.4626    2.7527 H   0  0  0  0  0
    3.0033    1.2675    3.2035 H   0  0  0  0  0
    4.2809    0.2194    3.7958 H   0  0  0  0  0
    4.6622    2.0987   -1.3811 H   0  0  0  0  0
    6.9375    1.1434   -1.2082 H   0  0  0  0  0
    7.5535   -0.1049    0.8646 H   0  0  0  0  0
    2.1479    2.0381    1.4579 H   0  0  0  0  0
    0.6582    2.9671   -1.2032 H   0  0  0  0  0
   -0.0671    2.1241    0.1704 H   0  0  0  0  0
   -1.3843    1.6292   -1.7981 H   0  0  0  0  0
    0.0436    1.2534   -2.7706 H   0  0  0  0  0
   -0.5095   -0.3132    0.6072 H   0  0  0  0  0
    0.1733   -1.7543   -0.1252 H   0  0  0  0  0
    1.7807   -0.2199    1.0214 H   0  0  0  0  0
    2.2545   -0.7231   -0.5961 H   0  0  0  0  0
   -1.8554   -2.5990   -0.8680 H   0  0  0  0  0
   -0.4190   -2.8816   -1.8699 H   0  0  0  0  0
   -3.3061   -2.8366   -2.8718 H   0  0  0  0  0
    0.1870   -4.1241   -3.8139 H   0  0  0  0  0
    1.0056   -4.0546   -6.1362 H   0  0  0  0  0
   -0.4461   -3.1932   -7.9525 H   0  0  0  0  0
   -2.7404   -2.4034   -7.4347 H   0  0  0  0  0
   -3.5771   -2.4549   -5.1203 H   0  0  0  0  0
   -1.7355   -5.3531   -2.6289 H   0  0  0  0  0
   -5.6151   -9.1208   -0.5446 H   0  0  0  0  0
   -3.4467  -10.3425   -0.7739 H   0  0  0  0  0
   -1.4101   -9.0599   -1.4334 H   0  0  0  0  0
   -5.8077   -5.6293   -1.0574 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL101342

>  <PubChem CID>
11755085

>  <Formula>
C27H28N6O3

>  <Molecular Weight>
484.560000

>  <IUPAC Name>
N-[3-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)C4=C(C=CC=N4)O

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)C4=C(C=CC=N4)O

>  <InChI Std. ID>
InChI=1S/C27H28N6O3/c1-19-21(9-5-11-29-19)23(18-28)32-13-15-33(16-14-32)25(35)17-22(20-7-3-2-4-8-20)31-27(36)26-24(34)10-6-12-30-26/h2-12,22-23,34H,13-17H2,1H3,(H,31,36)

>  <InChI Key>
GRVWQHQUUBLDEM-UHFFFAOYSA-N

